2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate

C32H37N5O2 — CID 58251110

IUPAC2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate
SMILESC#Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(C)CCOC(=O)C(C)(C)CC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H37N5O2/c1-8-24-9-11-25(12-10-24)33-34-26-13-15-27(16-14-26)35-36-28-17-19-29(20-18-28)37(7)21-22-39-30(38)32(5,6)23-31(2,3)4/h1,9-20H,21-23H2,2-7H3/b34-33+,36-35+
InChIKeyJMHFHVBKCLELFP-WXBFSDFVSA-N
MW523.68 g/mol
LogP8.94
Rot. Bonds10

About 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate

2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate (PubChem CID 58251110) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Name2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate
PubChem CID58251110
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC Name2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate
SMILESC#Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(C)CCOC(=O)C(C)(C)CC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H37N5O2/c1-8-24-9-11-25(12-10-24)33-34-26-13-15-27(16-14-26)35-36-28-17-19-29(20-18-28)37(7)21-22-39-30(38)32(5,6)23-31(2,3)4/h1,9-20H,21-23H2,2-7H3/b34-33+,36-35+
InChIKeyJMHFHVBKCLELFP-WXBFSDFVSA-N
XLogP8.94
TPSA78.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58322524
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58814555
2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
CID 161275025
2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
CID 134516826
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 22954505
2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate
CID 161263916
1-O-[2-[4-[1,1-bis[4-(dimethylamino)phenyl]ethyl]-N-methylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 158943234
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2-methylpropanoate
CID 142226495
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
4-[[4-[2-(2-hydroxyethoxy)ethyl-methylamino]phenyl]diazenyl]benzonitrile
CID 101392937
2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
CID 164806359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate?
The IUPAC name of 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate (CID 58251110) is 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate?
The canonical SMILES for 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate is C#Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(C)CCOC(=O)C(C)(C)CC(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate?
The InChIKey is JMHFHVBKCLELFP-WXBFSDFVSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-8-24-9-11-25(12-10-24)33-34-26-13-15-27(16-14-26)35-36-28-17-19-29(20-18-28)37(7)21-22-39-30(38)32(5,6)23-31(2,3)4/h1,9-20H,21-23H2,2-7H3/b34-33+,36-35+.
What are the key properties of 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate?
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate has a molecular weight of 523.68 g/mol, XLogP of 8.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 58251110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).